Reaction Details  Report a problem with these data
Target
Monoglyceride lipase
Ligand
BDBM50566987
Substrate
n/a
Meas. Tech.
ChEMBL_2102182 (CHEMBL4810578)
IC50
2.7±n/a nM
Citation
 Ikeda, S; Sugiyama, H; Tokuhara, H; Murakami, M; Nakamura, M; Oguro, Y; Aida, J; Morishita, N; Sogabe, S; Dougan, DR; Gay, SC; Qin, L; Arimura, N; Takahashi, Y; Sasaki, M; Kamada, Y; Aoyama, K; Kimoto, K; Kamata, M Design and Synthesis of Novel Spiro Derivatives as Potent and Reversible Monoacylglycerol Lipase (MAGL) Inhibitors: Bioisosteric Transformation from 3-Oxo-3,4-dihydro-2 J Med Chem 64:11014-11044 (2021) [PubMed]  Article
Target
Name:
Monoglyceride lipase
Synonyms:
HU-K5 | Lysophospholipase homolog | Lysophospholipase-like | MAGL | MGL | MGLL | MGLL_HUMAN
Type:
Hydrolase
Mol. Mass.:
33264.56
Organism:
Homo sapiens (Human)
Description:
Human recombinant MGL (Cayman Chemical, cat# 10008354).
Residue:
303
Sequence:
MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP
  
Inhibitor
Name:
BDBM50566987
Synonyms:
CHEMBL4854370
Type:
Small organic molecule
Emp. Form.:
C20H24ClFN2O4
Mol. Mass.:
410.867
SMILES:
CC1(COc2ccc(F)cc2Cl)CCN(CC1)C(=O)[C@H]1C[C@@]2(C1)COC(=O)N2 |r,wD:19.20,21.30,(9.64,-8.98,;9.65,-7.45,;8.31,-8.21,;6.98,-7.44,;5.65,-8.2,;5.65,-9.73,;4.32,-10.5,;2.98,-9.73,;1.64,-10.49,;2.98,-8.19,;4.32,-7.42,;4.33,-5.88,;9.66,-5.9,;10.99,-5.14,;12.32,-5.92,;12.33,-7.45,;10.98,-8.22,;13.65,-5.15,;13.65,-3.61,;14.98,-5.91,;15.38,-7.4,;16.86,-7,;16.46,-5.51,;16.85,-8.54,;18.32,-9.02,;19.23,-7.78,;20.77,-7.79,;18.33,-6.53,)|
Structure:
Search PDB for entries with ligand similarity: